MMsINC Database Search


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MMsINC code: MMs01054088

Type: Neutral
Formula: C₁₅H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1noc(c1)C)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C15H15N3O4S/c1-9-4-5-12(13-6-10(2)16-22-13)8-14(9)23(19,20)18-15-7-11(3)21-17-15/h4-8H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7907 kcal/mol

Physical Properties
Molecular Weight: 333.368 g/mol	logS: -3.83311	SlogP: 3.05566	Reactive groups: 0

Topological Properties
Globularity: 0.105363	Sterimol/B1: 2.39753	Sterimol/B2: 2.97252	Sterimol/B3: 5.39457
Sterimol/B4: 9.02392	Sterimol/L: 15.4707

Surface and Volume Properties
Accessible surface: 554.869	Positive charged surface: 276.506	Negative charged surface: 278.363	Volume: 288.75
Hydrophobic surface: 439.019	Hydrophilic surface: 115.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.